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BDBM849 (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis({[4-(thiophen-2-yl)phenyl]methoxy})hexanediamide::C2-Symmetric inhibitor 7::N1,N6-Bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-(2R,3R,4R,5R)-2,5-bis[4-(2-thienyl)benzyloxy]-3,4-dihydroxyhexanediamide

SMILES: CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1cccs1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1cccs1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C

InChI Key: InChIKey=BUEYISJFODTUIB-UWNKZCSISA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 849   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM849
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1cccs1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1cccs1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-21-25-11-15-27(16-12-25)29-9-7-19-53-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-22-26-13-17-28(18-14-26)30-10-8-20-54-30/h7-20,23-24,31-36,45-46H,21-22H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1
PDB
MMDB

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PC cid
PC sid
UniChem

Patents

PubMed
1.20 -12.4n/an/an/an/an/a5.030



Uppsala University



Assay Description
Ki values were determined by using a fluorescent substrate (DABCYL-gamma-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS). All incubations were performed a...


J Med Chem 42: 3835-44 (1999)


BindingDB Entry DOI: 10.7270/Q2T151VX
More data for this
Ligand-Target Pair